(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C23H22FNO4 — CID 7414041

IUPAC(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)c1
InChIInChI=1S/C23H22FNO4/c1-28-16-7-8-21(29-2)17(11-16)14-9-19-23(20(26)10-14)18(12-22(27)25-19)13-3-5-15(24)6-4-13/h3-8,11,14,18H,9-10,12H2,1-2H3,(H,25,27)/t14-,18-/m0/s1
InChIKeyZBTUETVRNKHFBB-KSSFIOAISA-N
MW395.43 g/mol
LogP3.85
Rot. Bonds4

About (4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 7414041) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is (4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID7414041
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)c1
InChIInChI=1S/C23H22FNO4/c1-28-16-7-8-21(29-2)17(11-16)14-9-19-23(20(26)10-14)18(12-22(27)25-19)13-3-5-15(24)6-4-13/h3-8,11,14,18H,9-10,12H2,1-2H3,(H,25,27)/t14-,18-/m0/s1
InChIKeyZBTUETVRNKHFBB-KSSFIOAISA-N
XLogP3.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414034
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413074
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413057
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123647
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443701
(4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123536
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414055
(4R,7S)-7-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414062
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485671
(4R,7R)-4-(2,4-difluorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645421
7-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062332
4-(3-fluorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060683

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 7414041) is (4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)c1.
What is the InChIKey of (4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is ZBTUETVRNKHFBB-KSSFIOAISA-N. The full InChI is InChI=1S/C23H22FNO4/c1-28-16-7-8-21(29-2)17(11-16)14-9-19-23(20(26)10-14)18(12-22(27)25-19)13-3-5-15(24)6-4-13/h3-8,11,14,18H,9-10,12H2,1-2H3,(H,25,27)/t14-,18-/m0/s1.
What are the key properties of (4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 395.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 7414041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).